Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4 [44-168]
Ligand
BDBM205449
Substrate
n/a
Meas. Tech.
AlphaScreen BRD Binding Assay
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
108±0.0 nM
Comments
extracted
Citation
 Tanaka, M; Roberts, JM; Seo, HS; Souza, A; Paulk, J; Scott, TG; DeAngelo, SL; Dhe-Paganon, S; Bradner, JE Design and characterization of bivalent BET inhibitors. Nat Chem Biol 12:1089-1096 (2016) [PubMed]  Article 
Target
Name:
Bromodomain-containing protein 4 [44-168]
Synonyms:
BET bromodomain 4(1) (BRD4(1)) | BRD4 | BRD4-BD1 protein (aa 44-168) | BRD4_HUMAN | Bromodomain protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 (BRD4) (aa 44-168) | Bromodomain-containing protein 4 (BRD4-BD1) | Bromodomain-containing protein 4 bromodomain 1 (BRD4-BD1) | HUNK1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
14866.49
Organism:
Homo sapiens (Human)
Description:
aa (44-168)
Residue:
125
Sequence:
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
  
Inhibitor
Name:
BDBM205449
Synonyms:
IBETx2-PEG1 (30)
Type:
Small organic molecule
Emp. Form.:
C54H54N12O9
Mol. Mass.:
1015.0816
SMILES:
COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:52.56,7.7,(-6.36,-.45,;-5.02,.32,;-3.69,1.09,;-2.36,.32,;-1.02,1.09,;.31,.32,;.79,-1.14,;-.22,-2.08,;-1.76,-1.69,;.22,-3.25,;1.76,-3.25,;2.53,-4.58,;1.76,-5.92,;.22,-5.92,;-.55,-4.58,;2.33,-1.14,;3.1,-2.48,;2.8,.32,;4.14,1.09,;5.53,.22,;5.53,-1.51,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;1.64,1.09,;1.64,2.63,;.31,3.4,;-1.02,2.63,;-2.36,3.4,;-3.69,2.63,;-5.02,3.4,;-6.36,2.63,;-6.36,1.09,;-7.45,3.72,;-6.75,5.09,;-5.23,4.85,;-4.14,5.94,)|
Structure:
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